N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide

C13H17FN2O3 — CID 57133845

IUPACN-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide
SMILESCOCC(CC(N)=O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H17FN2O3/c1-19-8-10(6-12(15)17)13(18)16-7-9-3-2-4-11(14)5-9/h2-5,10H,6-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyAGAQIIXJQIZRRK-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.58
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide

N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide (PubChem CID 57133845) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide
PubChem CID57133845
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide
SMILESCOCC(CC(N)=O)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H17FN2O3/c1-19-8-10(6-12(15)17)13(18)16-7-9-3-2-4-11(14)5-9/h2-5,10H,6-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyAGAQIIXJQIZRRK-UHFFFAOYSA-N
XLogP0.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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ethyl N-[4-(benzylamino)-4-oxobutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide (CID 57133845) is N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide is COCC(CC(N)=O)C(=O)NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide?
The InChIKey is AGAQIIXJQIZRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-8-10(6-12(15)17)13(18)16-7-9-3-2-4-11(14)5-9/h2-5,10H,6-8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide?
N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide has a molecular weight of 268.29 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(methoxymethyl)butanediamide is sourced from PubChem (CID 57133845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).